LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galα1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0503AJ01

Formula

C₆₆H₁₂₀N₂O₂₈

Exact Mass

Calculate m/z

1388.802768

Sum Composition

Hex(4)-HexNAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SIQVSRPFNXUXQY-LHKRAWCDSA-N

InChi (Click to copy)

InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)52(81)59(44(35-72)91-63)94-65-56(85)53(82)58(45(36-73)92-65)93-62-47(67-38(3)74)60(49(78)42(33-70)88-62)95-66-57(86)61(50(79)43(34-71)90-66)96-64-54(83)51(80)48(77)41(32-69)89-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58-,59+,60+,61-,62-,63+,64+,65-,66-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC